GENERAL INFO

Title: 000214452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11Cl2N3O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1774.65666374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0478 -1.6514 -0.0523 3.4668

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9411 -146.1684 -143.6967 -14.7600 -0.4340 -0.1004

JOB |

Energies

Energy Value Units
SCF Done: -1774.65665717 Eh
Zero-point correction 0.235602 Eh
Thermal correction to Energy 0.252657 Eh
Thermal correction to Enthalpy 0.253601 Eh
Thermal correction to Gibbs Free Energy 0.190688 Eh
Sum of electronic and zero-point Energies -1774.421055 Eh
Sum of electronic and thermal Energies -1774.404000 Eh
Sum of electronic and thermal Enthalpies -1774.403056 Eh
Sum of electronic and thermal Free Energies -1774.465970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0003 -1.7372 0.0009 3.4670

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7927 -145.0363 -143.6925 16.7197 0.0146 -0.0021

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